(2S)-N-(3-fluoro-5-nitrophenyl)sulfonyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide

C15H14FN3O7S3 — CID 166343193

IUPAC(2S)-N-(3-fluoro-5-nitrophenyl)sulfonyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
SMILESO=C(NS(=O)(=O)c1cc(F)cc([N+](=O)[O-])c1)[C@@H]1CCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C15H14FN3O7S3/c16-10-7-11(19(21)22)9-12(8-10)28(23,24)17-15(20)13-3-1-5-18(13)29(25,26)14-4-2-6-27-14/h2,4,6-9,13H,1,3,5H2,(H,17,20)/t13-/m0/s1
InChIKeyVXDFSGZLDALJBA-ZDUSSCGKSA-N
MW463.49 g/mol
LogP1.45
Rot. Bonds6

About (2S)-N-(3-fluoro-5-nitrophenyl)sulfonyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide

(2S)-N-(3-fluoro-5-nitrophenyl)sulfonyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide (PubChem CID 166343193) has the molecular formula C15H14FN3O7S3 and a molecular weight of 463.49 g/mol. Its IUPAC name is (2S)-N-(3-fluoro-5-nitrophenyl)sulfonyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-fluoro-5-nitrophenyl)sulfonyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
PubChem CID166343193
Molecular FormulaC15H14FN3O7S3
Molecular Weight463.49 g/mol
Exact Mass463.00
IUPAC Name(2S)-N-(3-fluoro-5-nitrophenyl)sulfonyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
SMILESO=C(NS(=O)(=O)c1cc(F)cc([N+](=O)[O-])c1)[C@@H]1CCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C15H14FN3O7S3/c16-10-7-11(19(21)22)9-12(8-10)28(23,24)17-15(20)13-3-1-5-18(13)29(25,26)14-4-2-6-27-14/h2,4,6-9,13H,1,3,5H2,(H,17,20)/t13-/m0/s1
InChIKeyVXDFSGZLDALJBA-ZDUSSCGKSA-N
XLogP1.45
TPSA143.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-fluoro-5-nitrophenyl)sulfonylthiophene-2-carboxamide
CID 87022888
(2R)-N-(2-methoxy-5-nitrophenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 41397946
(2S)-N-(4-fluorophenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 7614841
(2R)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 41397873
N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 16830699
N-cyclohexyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 110285845
N-(2,4-difluorophenyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826422
(2R)-N-(2-acetamidoethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 94799719
(2S)-N-(2-acetamidoethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 94799718
(2R)-N-(4-chlorophenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 7614814
N-[(4-methylphenyl)methyl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 71684075
N-(3,4-dimethylphenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 110341686

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-fluoro-5-nitrophenyl)sulfonyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(3-fluoro-5-nitrophenyl)sulfonyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide (CID 166343193) is (2S)-N-(3-fluoro-5-nitrophenyl)sulfonyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(3-fluoro-5-nitrophenyl)sulfonyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(3-fluoro-5-nitrophenyl)sulfonyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide is O=C(NS(=O)(=O)c1cc(F)cc([N+](=O)[O-])c1)[C@@H]1CCCN1S(=O)(=O)c1cccs1.
What is the InChIKey of (2S)-N-(3-fluoro-5-nitrophenyl)sulfonyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is VXDFSGZLDALJBA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H14FN3O7S3/c16-10-7-11(19(21)22)9-12(8-10)28(23,24)17-15(20)13-3-1-5-18(13)29(25,26)14-4-2-6-27-14/h2,4,6-9,13H,1,3,5H2,(H,17,20)/t13-/m0/s1.
What are the key properties of (2S)-N-(3-fluoro-5-nitrophenyl)sulfonyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
(2S)-N-(3-fluoro-5-nitrophenyl)sulfonyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 463.49 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-fluoro-5-nitrophenyl)sulfonyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 166343193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).